S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate

C15H27NO2S — CID 168666425

IUPACS-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
SMILESCCCCCCCCN1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C15H27NO2S/c1-3-4-5-6-7-8-9-16-11-14(10-15(16)18)12-19-13(2)17/h14H,3-12H2,1-2H3
InChIKeyWYUINAUTSVCFJC-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.48
Rot. Bonds9

About S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate

S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate (PubChem CID 168666425) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
PubChem CID168666425
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC NameS-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
SMILESCCCCCCCCN1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C15H27NO2S/c1-3-4-5-6-7-8-9-16-11-14(10-15(16)18)12-19-13(2)17/h14H,3-12H2,1-2H3
InChIKeyWYUINAUTSVCFJC-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666432
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
4-(hydroxymethyl)-1-undecylpyrrolidin-2-one
CID 175080693
S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666770
S-[[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666299
4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
4-chloro-1-hexylpyrrolidin-2-one
CID 168687403
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667670
S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667271

Frequently Asked Questions

What is the IUPAC name of S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate?
The IUPAC name of S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate (CID 168666425) is S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate?
The canonical SMILES for S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate is CCCCCCCCN1CC(CSC(C)=O)CC1=O.
What is the InChIKey of S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate?
The InChIKey is WYUINAUTSVCFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-3-4-5-6-7-8-9-16-11-14(10-15(16)18)12-19-13(2)17/h14H,3-12H2,1-2H3.
What are the key properties of S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate?
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate has a molecular weight of 285.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate is sourced from PubChem (CID 168666425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).